8-(2,2-dimethylpropanoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 494026
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)C(C)(C)C)CCC2)Cc1cnccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1cccnc1)CCCN(C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C20H29N3O2/c1-19(2,3)18(25)22-11-5-8-20(14-22)9-7-17(24)23(15-20)13-16-6-4-10-21-12-16/h4,6,10,12H,5,7-9,11,13-15H2,1-3H3
• InChIKey: ZAKWOGGMJZMXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,2-dimethylpropanoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,2-dimethylpropanoyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2,2-dimethylpropanoyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6915745
• LogD (pH = 7.4): 1.762842
• Log P: 1.7638518
• 摩尔折射率: 97.4255 cm^3
• 极化性: 38.008873 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.63
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3